PubChemLite - Pc(18:0/20:2) (C46H89NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\CCCCCCC/C=C\CCCCC

InChI

InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,31,33,44H,6-13,15,17-30,32,34-43H2,1-5H3/p+1/b16-14-,33-31-/t44-/m1/s1

InChIKey

FWAJKMGKERWLFE-GMCQBSKYSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,14Z)-icosa-5,14-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	815.63985	297.7
[M+Na]+	837.62179	299.3
[M-H]-	813.62529	290.8
[M+NH4]+	832.66639	306.2
[M+K]+	853.59573	303.2
[M+H-H2O]+	797.62983	282.4
[M+HCOO]-	859.63077	302.1
[M+CH3COO]-	873.64642	296.6
[M+Na-2H]-	835.60724	275.4
[M]+	814.63202	296.2
[M]-	814.63312	296.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.63985

297.7

[M+Na]+

837.62179

299.3

[M-H]-

813.62529

290.8

[M+NH4]+

832.66639

306.2

[M+K]+

853.59573

303.2

[M+H-H2O]+

797.62983

282.4

[M+HCOO]-

859.63077

302.1

[M+CH3COO]-

873.64642

296.6

[M+Na-2H]-

835.60724

275.4

[M]+

814.63202

296.2

[M]-

814.63312

296.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pc(18:0/20:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe